To know the exact values of various properties of organic compounds is regarded as very important in industry and academia because it is crucial to all decisions made throughout production and consumption, including reviewing the validity of the use of the corresponding material, designing synthesis and purification processes, and setting methods and conditions for storage, transportation, use, and disposal. The method of obtaining the most accurate values of properties of an organic compound of interest is also experimentation, but such experimentation, including preparation of the purified sample, the establishment of an environment for accurate measurement, etc., requires considerable cost and time, and is unable to be carried out in some cases. Therefore, as an alternative thereto, many researchers have long tried to predict the exact values of various properties of organic compounds. The prediction of the properties has a long history, and new prediction methods are constantly emerging, and these days, a variety of prediction models, the accuracy and coverage range of which vary depending on the properties, have been devised.
Meanwhile, in the development and separation of new materials using a solution process, it is very important to accurately judge whether a solute, which is a target material, is soluble or insoluble in water.
In this way, the reason why it is important to know whether a solute is water-insoluble is that the solvent that is most frequently used to prepare a solution is water. Also, in the case where a water-soluble material, which is readily dissolved in water, is discharged to the outside, it is not efficiently separated from water, undesirably causing environmental problems. Hence, it is necessary to accurately judge whether a target material is water-insoluble.
A currently useful method of determining whether a target material is water-insoluble is performing a solubility experiment of directly dissolving a target material in water. However, determining whether numerous materials to be tested for new material development are water-insoluble through the solubility experiment is impossible due to time and cost limits.
Particularly in the case where a target material is expensive, a solubility experiment in which a large amount of the material has to be used to determine water insolubility is difficult to carry out. Furthermore, the currently useful experimental method has to be conducted after first actually synthesizing the target material. That is, before the target material is synthesized, the experimental method cannot be applied, making it impossible to determine whether the target material is water-insoluble.